Computational study of the interaction between natural rubber alpha-terminal groups and L-quebrachitol, one of the major components of natural rubber

摘要

Natural rubber is a biomaterial with unique physical and chemical features that are indispensable for many industrial applications. It is widely accepted that the alpha-terminal groups of its biopolymer molecules play a critical role in its exceptional characteristics. Herein, we used molecular dynamics to model recently structurally defined alpha-terminal groups and their interaction with L-quebrachitol, which is the second most common compound found in natural rubber particles.